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Showing metabocard for Thymol (HMDB0001878)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-02-24 11:46:47 UTC
Update Date2023-02-21 17:15:54 UTC
HMDB IDHMDB0001878
Secondary Accession Numbers
  • HMDB01878
Metabolite Identification
Common NameThymol
DescriptionThymol is a phenol obtained from thyme oil or other volatile oils. It is used as a stabilizer in pharmaceutic preparations. It has been used for its antiseptic, antibacterial, and antifungal actions, and was formerly used as a vermifuge. Thymol is a monoterpene phenol derivative of cymene, C10H13OH, isomeric with carvacrol, found in oil of thyme, and extracted as a white crystalline substance of a pleasant aromatic odor and strong antiseptic properties. It is also called "hydroxy cymene". In a 1994 report released by five top cigarette companies, thymol is one of the 599 additives to cigarettes. Its use or purpose, however, is unknown, like most cigarette additives.
Structure
Data?1676999754
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001878 (Thymol)


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0001878 (Thymol)

HMDB0001878
     RDKit          3D
Thymol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7819    0.3397   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.1829   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.2653   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.1448    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.1266    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2962    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.0038    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.4078   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.2600    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.4994    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.0644   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.9829   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.8717    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.6638   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.2753   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.0012    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.1558    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.3580    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.7981    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.7691    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.2389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.3797   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.3902   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -3.3680    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.9227   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0001878 (Thymol)


  Mrv1652303202019002D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001878

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C1=C(O)C=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <INCHI_KEY>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.221

> <EXACT_MASS>
150.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
17.843971831539044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.428111034333333

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.592932954134925

> <JCHEM_PKA_STRONGEST_BASIC>
-5.231344648281415

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.270900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thymol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001878 (Thymol)

HMDB0001878
     RDKit          3D
Thymol
 25 25  0  0  0  0  0  0  0  0999 V2000
    3.7819    0.3397   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    0.1829   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4497    1.2653   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866    1.1448    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -0.1266    0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.2962    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812    1.0038    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.4078   -1.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -1.2600    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -2.4994    0.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -1.0644   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    0.9829   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.8717    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -0.6638   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857    2.2753   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    2.0012    0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2157   -1.1558    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.3580    1.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5244    0.7981    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5746    1.7691    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.2389   -0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3399   -1.3797   -1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    0.3902   -1.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2940   -3.3680    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -1.9227   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
  9 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  8 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0001878 (Thymol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7    1    2    9                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5    7   10                                                  
CONECT   10    6    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0001878 (Thymol)

COMPND    HMDB0001878
HETATM    1  C1  UNL     1       3.782   0.340  -0.343  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.297   0.183  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.450   1.265  -0.066  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.087   1.145   0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.446  -0.127   0.169  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.908  -0.296   0.321  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.481   1.004   0.873  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.575  -0.408  -1.067  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.360  -1.260   0.081  1.00  0.00           C  
HETATM   10  O1  UNL     1      -0.243  -2.499   0.157  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.708  -1.064  -0.080  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.906   0.983  -1.234  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.225   0.872   0.539  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.189  -0.664  -0.496  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.886   2.275  -0.132  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.572   2.001   0.151  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.216  -1.156   0.906  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.839   1.358   1.701  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.524   0.798   1.224  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.575   1.769   0.085  1.00  0.00           H  
HETATM   21  H10 UNL     1      -3.651  -0.239  -0.855  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.340  -1.380  -1.512  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.188   0.390  -1.736  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.294  -3.368   0.075  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.374  -1.923  -0.144  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6    9
CONECT    6    7    8   17
CONECT    7   18   19   20
CONECT    8   21   22   23
CONECT    9   10   11   11
CONECT   10   24
CONECT   11   25
END
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SMILES for HMDB0001878 (Thymol)

CC(C)C1=C(O)C=C(C)C=C1
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INCHI for HMDB0001878 (Thymol)

InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-5-methyl-2-isopropylbenzeneChEBI
2-Isopropyl-5-methylphenolChEBI
3-p-CymenolChEBI
5-METHYL-2-(1-methylethyl)phenolChEBI
5-Methyl-2-isopropylphenolChEBI
6-Isopropyl-3-methylphenolChEBI
6-Isopropyl-m-cresolChEBI
1-Methyl-3-hydroxy-4-isopropylbenzeneHMDB
2-Hydroxy-1-isopropyl-4-methylbenzeneHMDB
3-Hydroxy-1-methyl-4-isopropylbenzeneHMDB
3-Hydroxy-P-cymeneHMDB
3-Methyl-6-isopropylphenolHMDB
5-Methyl-2-isopropyl-1-phenolHMDB
6-Isopropyl-P-cresolHMDB
Isopropyl cresolHMDB
Isopropyl-m-cresolHMDB
m-ThymolHMDB
P-Cymen-3-olHMDB
ThymateHMDB
Thyme camphorHMDB
Thymic acidHMDB
Thymol crystal purissHMDB
Thymol swarm brandMeSH, HMDB
ApiguardMeSH, HMDB
Swarm brand OF thymolMeSH, HMDB
Chemical FormulaC10H14O
Average Molecular Weight150.221
Monoisotopic Molecular Weight150.104465071
IUPAC Name5-methyl-2-(propan-2-yl)phenol
Traditional Namethymol
CAS Registry Number89-83-8
SMILES
CC(C)C1=C(O)C=C(C)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
InChI KeyMGSRCZKZVOBKFT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • P-cymene
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Cumene
  • Phenylpropane
  • M-cresol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Toluene
  • Benzenoid
  • Monocyclic benzene moiety
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point51.5 °CNot Available
Boiling Point231.00 to 232.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.9 mg/mL at 20 °CNot Available
LogP3.30HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.64 g/LALOGPS
logP3.16ALOGPS
logP3.43ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)10.59ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.27 m³·mol⁻¹ChemAxon
Polarizability17.84 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.93131661259
DarkChem[M-H]-131.81931661259
AllCCS[M+H]+129.40532859911
AllCCS[M-H]-132.88532859911
DeepCCS[M+H]+140.88430932474
DeepCCS[M-H]-137.74430932474
DeepCCS[M-2H]-174.78730932474
DeepCCS[M+Na]+150.32530932474
AllCCS[M+H]+129.432859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.732859911
AllCCS[M+Na]+134.932859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-134.332859911
AllCCS[M+HCOO]-135.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.72 minutes32390414
Predicted by Siyang on May 30, 202215.9979 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.67 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid31.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1981.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid556.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid218.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid362.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid351.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid743.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid729.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)123.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1353.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid534.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1486.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid453.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate453.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA332.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water24.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ThymolCC(C)C1=C(O)C=C(C)C=C12086.3Standard polar33892256
ThymolCC(C)C1=C(O)C=C(C)C=C11244.3Standard non polar33892256
ThymolCC(C)C1=C(O)C=C(C)C=C11282.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Thymol,1TMS,isomer #1CC1=CC=C(C(C)C)C(O[Si](C)(C)C)=C11307.7Semi standard non polar33892256
Thymol,1TBDMS,isomer #1CC1=CC=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C11545.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane (predicted from logP)
Biospecimen Locations
  • Saliva
  • Urine
Tissue Locations
  • Liver
  • Skeletal Muscle
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified2.2 (0.7-4.0) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified3.264 +/- 1.01 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected and Quantified6.623 +/- 5.826 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB02513
Phenol Explorer Compound ID671
FooDB IDFDB014795
KNApSAcK IDC00000155
Chemspider ID21105998
KEGG Compound IDC09908
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkThymol
METLIN ID4245
PubChem Compound6989
PDB IDNot Available
ChEBI ID27607
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019911
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Kohlert C, Schindler G, Marz RW, Abel G, Brinkhaus B, Derendorf H, Grafe EU, Veit M: Systemic availability and pharmacokinetics of thymol in humans. J Clin Pharmacol. 2002 Jul;42(7):731-7. [PubMed:12092740 ]
  2. Kharchenko NK: [Dopamine content in blood and activity of alcohol-transforming enzymes in alcoholism]. Ukr Biokhim Zh (1978). 1997 Mar-Apr;69(2):87-92. [PubMed:9463245 ]
  3. Haeseler G, Maue D, Grosskreutz J, Bufler J, Nentwig B, Piepenbrock S, Dengler R, Leuwer M: Voltage-dependent block of neuronal and skeletal muscle sodium channels by thymol and menthol. Eur J Anaesthesiol. 2002 Aug;19(8):571-9. [PubMed:12200946 ]
  4. Attin R, Tuna A, Attin T, Brunner E, Noack MJ: Efficacy of differently concentrated chlorhexidine varnishes in decreasing Mutans streptococci and lactobacilli counts. Arch Oral Biol. 2003 Jul;48(7):503-9. [PubMed:12798153 ]
  5. Sotto A, Alvarez JL, Garcia B, Pomar F, Cendan A: [Acute hepatic lesion caused by Giardia lamblia]. Rev Esp Enferm Dig. 1990 Jan;77(1):24-8. [PubMed:2334580 ]
  6. Chen Y, Pietrzyk RA, Whitson PA: Quantification of urinary uric acid in the presence of thymol and thimerosal by high-performance liquid chromatography. J Chromatogr A. 1997 Feb 28;763(1-2):187-92. [PubMed:9129322 ]
  7. Kohlert C, Abel G, Schmid E, Veit M: Determination of thymol in human plasma by automated headspace solid-phase microextraction-gas chromatographic analysis. J Chromatogr B Analyt Technol Biomed Life Sci. 2002 Feb 5;767(1):11-8. [PubMed:11863281 ]
  8. Kern M, Fechtig T, Strub JR: Influence of water storage and thermal cycling on the fracture strength of all-porcelain, resin-bonded fixed partial dentures. J Prosthet Dent. 1994 Mar;71(3):251-6. [PubMed:8164166 ]
  9. Hazout S, Lockhart AM, Taillefer MH, Philippon C, Valleron AJ, Dhumeaux D: The thymol turbidity test and determination of serum cholesterol : two tests to abandon in the routine evaluation of liver function. Biomedicine. 1978 Oct;28(5):288-92. [PubMed:743555 ]
  10. Gentile S, Bajema BL, Baldini G, Lunazzi G, Groothuis GM, Tiribelli C, Meijer DK, Sottocasa GL: Measurement of the association of cholephylic organic anions with different binding proteins. Biochem Pharmacol. 1985 Jul 15;34(14):2439-44. [PubMed:4015687 ]